(4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one

C24H27F4NO3 — CID 162569207

IUPAC(4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one
SMILESC[C@@H](c1ccc(OCC(F)(F)F)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C24H27F4NO3/c1-17(18-3-9-21(10-4-18)32-16-24(26,27)28)29-13-12-23(11-2-14-30,15-22(29)31)19-5-7-20(25)8-6-19/h3-10,17,30H,2,11-16H2,1H3/t17-,23-/m0/s1
InChIKeyWYMIWFLVZUTNQJ-SBUREZEXSA-N
MW453.48 g/mol
LogP5.16
Rot. Bonds8

About (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one

(4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one (PubChem CID 162569207) has the molecular formula C24H27F4NO3 and a molecular weight of 453.48 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one
PubChem CID162569207
Molecular FormulaC24H27F4NO3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name(4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one
SMILESC[C@@H](c1ccc(OCC(F)(F)F)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C24H27F4NO3/c1-17(18-3-9-21(10-4-18)32-16-24(26,27)28)29-13-12-23(11-2-14-30,15-22(29)31)19-5-7-20(25)8-6-19/h3-10,17,30H,2,11-16H2,1H3/t17-,23-/m0/s1
InChIKeyWYMIWFLVZUTNQJ-SBUREZEXSA-N
XLogP5.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one?
The IUPAC name of (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one (CID 162569207) is (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one is C[C@@H](c1ccc(OCC(F)(F)F)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)CC1=O.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one?
The InChIKey is WYMIWFLVZUTNQJ-SBUREZEXSA-N. The full InChI is InChI=1S/C24H27F4NO3/c1-17(18-3-9-21(10-4-18)32-16-24(26,27)28)29-13-12-23(11-2-14-30,15-22(29)31)19-5-7-20(25)8-6-19/h3-10,17,30H,2,11-16H2,1H3/t17-,23-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one?
(4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one has a molecular weight of 453.48 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1-[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]piperidin-2-one is sourced from PubChem (CID 162569207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).